LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units           lj
atom_style      atomic
processors      * 1 1

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  2 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.001 seconds
mass            * 1.0

region          long block 3 6 0 10 0 10
set             region long type 2
Setting atom values ...
  1400 settings made for type

velocity        all create 1.0 87287

pair_style      lj/cut 2.5
pair_coeff      * * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

neighbor        0.3 bin
neigh_modify    every 2 delay 4 check yes
fix             p all property/atom d_WEIGHT
compute         p all property/atom d_WEIGHT

group           fast type 1
2600 atoms in group fast
group           slow type 2
1400 atoms in group slow
balance         1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 2 steps, delay = 4 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
 rebalancing time: 0.001 seconds
  iteration count = 10
  group weights: fast=0.8 slow=2.5
  storing weight in atom property d_WEIGHT
  initial/final maximal load/proc = 2960 3120
  initial/final imbalance factor  = 1.0609319 1.1182796
  x cuts: 0 0.44970703 1
  y cuts: 0 1
  z cuts: 0 1
variable        lastweight atom c_p

fix             0 all balance 50 1.0 shift x 10 1.0                 weight var lastweight weight time 0.5 weight store WEIGHT
variable        maximb equal f_0[1]
variable        iter   equal f_0[2]
variable        prev   equal f_0[3]
variable        final  equal f_0

#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"

fix             1 all nve

#dump           id all atom 50 dump.melt
#dump           id all custom 50 dump.lammpstrj id type x y z c_p

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

thermo          50
run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.709 | 4.878 | 5.046 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039      4738.2137    
       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885      4738.2137    
       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162      4738.2137    
       200   0.536665      -6.2530113      0             -5.448215      -1.933468       4738.2137    
       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847      4738.2137    
       300   0.55111476    -6.2727642      0             -5.4462987     -2.0384873      4738.2137    
       350   0.55211503    -6.274054       0             -5.4460885     -2.0116976      4738.2137    
       400   0.54638463    -6.2661715      0             -5.4467995     -1.992248       4738.2137    
       450   0.55885307    -6.2852263      0             -5.4471563     -2.0669747      4738.2137    
       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
Loop time of 2.63649 on 2 procs for 500 steps with 4000 atoms

Performance: 81926.988 tau/day, 189.646 timesteps/s, 758.583 katom-step/s
99.0% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.71463    | 1.3382     | 1.9618     |  53.9 | 50.76
Neigh   | 0.37719    | 0.49388    | 0.61056    |  16.6 | 18.73
Comm    | 0.047367   | 0.78842    | 1.5295     |  83.5 | 29.90
Output  | 0.00033203 | 0.00036767 | 0.0004033  |   0.0 |  0.01
Modify  | 0.0083865  | 0.0094362  | 0.010486   |   1.1 |  0.36
Other   |            | 0.006199   |            |       |  0.24

Nlocal:           2000 ave        2603 max        1397 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:          10434 ave       11430 max        9438 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         298070 ave      500187 max       95952 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 596139
Ave neighs/atom = 149.03475
Neighbor list builds = 51
Dangerous builds = 0
run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 5.094 | 5.463 | 5.832 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
       550   0.54137926    -6.2592773      0             -5.4474115     -1.9770236      4738.2137    
       600   0.54022886    -6.2573307      0             -5.44719       -1.9619637      4738.2137    
       650   0.54709009    -6.2678862      0             -5.4474562     -1.9958342      4738.2137    
       700   0.54590044    -6.2656903      0             -5.4470444     -1.9957108      4738.2137    
       750   0.55098488    -6.2724831      0             -5.4462124     -2.0287523      4738.2137    
       800   0.5520987     -6.2739184      0             -5.4459774     -2.0084991      4738.2137    
       850   0.54963958    -6.2702473      0             -5.445994      -1.9740031      4738.2137    
       900   0.54390586    -6.2615476      0             -5.4458927     -1.9400871      4738.2137    
       950   0.54741732    -6.2665755      0             -5.4456548     -1.9466417      4738.2137    
      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624      4738.2137    
Loop time of 3.17842 on 2 procs for 500 steps with 4000 atoms

Performance: 67958.372 tau/day, 157.311 timesteps/s, 629.244 katom-step/s
98.1% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.37522    | 1.3792     | 2.3831     |  85.5 | 43.39
Neigh   | 0.27684    | 0.50251    | 0.72818    |  31.8 | 15.81
Comm    | 0.046802   | 1.2782     | 2.5097     | 108.9 | 40.22
Output  | 0.00037247 | 0.00037744 | 0.00038242 |   0.0 |  0.01
Modify  | 0.0074902  | 0.010381   | 0.013273   |   2.8 |  0.33
Other   |            | 0.007739   |            |       |  0.24

Nlocal:           2000 ave        2773 max        1227 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:          10234 ave       11398 max        9070 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         300836 ave      527715 max       73956 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 601671
Ave neighs/atom = 150.41775
Neighbor list builds = 51
Dangerous builds = 0

balance         1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
 rebalancing time: 0.000 seconds
  iteration count = 10
  group weights: fast=0.8 slow=2.5
  storing weight in atom property d_WEIGHT
  initial/final maximal load/proc = 4598.4 2803.1
  initial/final imbalance factor  = 1.648172 1.0046953
  x cuts: 0 0.45499213 1
  y cuts: 0 1
  z cuts: 0 1

fix             0 all balance 50 1.0 shift x 5 1.0                 weight var lastweight weight neigh 0.5 weight store WEIGHT

run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.66 | 5.837 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624      4738.2137    
      1050   0.54633412    -6.2656384      0             -5.4463421     -1.9012895      4738.2137    
      1100   0.54325667    -6.2612166      0             -5.4465353     -1.8870463      4738.2137    
      1150   0.55057583    -6.2719187      0             -5.4462614     -1.9575881      4738.2137    
      1200   0.53728175    -6.251744       0             -5.4460228     -1.8124097      4738.2137    
      1250   0.54077561    -6.2567544      0             -5.4457938     -1.8418134      4738.2137    
      1300   0.54430333    -6.260995       0             -5.4447442     -1.856351       4738.2137    
      1350   0.55097839    -6.2715909      0             -5.4453299     -1.9014337      4738.2137    
      1400   0.53858139    -6.2526781      0             -5.445008      -1.7965773      4738.2137    
      1450   0.54218439    -6.2574683      0             -5.444395      -1.7901189      4738.2137    
      1500   0.54200616    -6.2571433      0             -5.4443373     -1.8000345      4738.2137    
Loop time of 3.02969 on 2 procs for 500 steps with 4000 atoms

Performance: 71294.507 tau/day, 165.034 timesteps/s, 660.134 katom-step/s
98.7% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.5714     | 1.3936     | 2.2158     |  69.6 | 46.00
Neigh   | 0.2744     | 0.51127    | 0.74814    |  33.1 | 16.88
Comm    | 0.046434   | 1.1076     | 2.1688     | 100.8 | 36.56
Output  | 0.00031672 | 0.00037175 | 0.00042678 |   0.0 |  0.01
Modify  | 0.0066955  | 0.0094869  | 0.012278   |   2.9 |  0.31
Other   |            | 0.007313   |            |       |  0.24

Nlocal:           2000 ave        3014 max         986 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:          10343 ave       12125 max        8561 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         302958 ave      519610 max       86307 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 605917
Ave neighs/atom = 151.47925
Neighbor list builds = 51
Dangerous builds = 0
run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 5.864 | 5.882 | 5.899 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
      1500   0.54200616    -6.2571433      0             -5.4443373     -1.8000345      4738.2137    
      1550   0.5371361     -6.2504031      0             -5.4449003     -1.7647032      4738.2137    
      1600   0.54679571    -6.2646443      0             -5.4446558     -1.8115722      4738.2137    
      1650   0.53806589    -6.2519009      0             -5.4450038     -1.740915       4738.2137    
      1700   0.53479448    -6.2469033      0             -5.4449122     -1.7162445      4738.2137    
      1750   0.53714069    -6.2506511      0             -5.4451415     -1.734019       4738.2137    
      1800   0.52750498    -6.2358815      0             -5.4448219     -1.6875349      4738.2137    
      1850   0.54585338    -6.2629367      0             -5.4443613     -1.7758582      4738.2137    
      1900   0.53011122    -6.2387673      0             -5.4437993     -1.6382079      4738.2137    
      1950   0.5428773     -6.2583146      0             -5.4442022     -1.7367714      4738.2137    
      2000   0.52771538    -6.2349676      0             -5.4435924     -1.5594006      4738.2137    
Loop time of 3.18739 on 2 procs for 500 steps with 4000 atoms

Performance: 67767.083 tau/day, 156.868 timesteps/s, 627.473 katom-step/s
98.5% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.39584    | 1.3793     | 2.3628     |  83.7 | 43.27
Neigh   | 0.21951    | 0.48818    | 0.75684    |  38.5 | 15.32
Comm    | 0.047346   | 1.3021     | 2.5568     | 110.0 | 40.85
Output  | 0.00031641 | 0.00037624 | 0.00043608 |   0.0 |  0.01
Modify  | 0.0061382  | 0.0096203  | 0.013102   |   3.6 |  0.30
Other   |            | 0.007838   |            |       |  0.25

Nlocal:           2000 ave        3033 max         967 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:          10266 ave       12244 max        8288 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         303996 ave      525260 max       82733 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 607993
Ave neighs/atom = 151.99825
Neighbor list builds = 51
Dangerous builds = 0
Total wall time: 0:00:12
